GENERAL INFO

Title: 000254519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -768.969056088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0708 2.5943 -1.0919 2.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5721 -94.2925 -106.3820 -2.3230 7.7838 3.1814

JOB |

Energies

Energy Value Units
SCF Done: -768.969007573 Eh
Zero-point correction 0.287970 Eh
Thermal correction to Energy 0.305878 Eh
Thermal correction to Enthalpy 0.306822 Eh
Thermal correction to Gibbs Free Energy 0.240156 Eh
Sum of electronic and zero-point Energies -768.681038 Eh
Sum of electronic and thermal Energies -768.663130 Eh
Sum of electronic and thermal Enthalpies -768.662185 Eh
Sum of electronic and thermal Free Energies -768.728852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2277 -2.5368 1.1995 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9291 -93.9078 -108.2496 2.1837 -5.3379 2.1825

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